#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/03/2200347.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2200347_Fobs loop_ _publ_author_name 'Sridhar, B.' 'Srinivasan, N.' 'Rajaram, R. K.' _publ_section_title ; Tri(L-isoleucinium) sulfate bisulfate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o558 _journal_page_last o560 _journal_volume 57 _journal_year 2001 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.7430 _cell_length_b 19.4180 _cell_length_c 22.0950 _exptl_crystal_F_000 1264.00 _reflns_d_resolution_high 0.8418 _[local]_cod_data_source_file tk6015Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TRI (L- ISOLEUCINIUM) SULPHATE BISULPHATE' _shelx_refln_list_code 4 _shelx_f_calc_maximum 205.41 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 42105.77 42503.59 353.13 o 4 0 0 1434.81 1531.23 64.86 o 6 0 0 56.67 -16.29 100.17 o 8 0 0 0.03 -138.98 138.98 o 1 1 0 1751.17 1606.12 16.41 o 2 1 0 1226.42 1103.83 31.51 o 3 1 0 118.89 128.23 29.91 o 4 1 0 728.21 759.62 36.52 o 5 1 0 1666.84 1643.71 56.16 o 6 1 0 665.92 781.55 48.85 o 7 1 0 170.10 160.48 54.38 o 8 1 0 0.28 -73.73 73.73 o 0 2 0 2149.01 2171.20 45.13 o 1 2 0 6323.00 6136.59 97.73 o 2 2 0 7044.14 7335.19 60.77 o 3 2 0 1289.68 1394.16 38.26 o 4 2 0 2960.83 2934.71 135.70 o 5 2 0 118.16 145.49 44.87 o 6 2 0 187.71 142.92 50.58 o 7 2 0 11.42 7.73 98.43 o 1 3 0 530.90 461.07 60.52 o 2 3 0 1009.07 1041.67 42.67 o 3 3 0 10833.18 11303.79 129.74 o 4 3 0 53.80 51.99 64.47 o 5 3 0 249.88 193.42 99.83 o 6 3 0 267.99 176.08 108.49 o 7 3 0 112.01 -114.38 114.38 o 0 4 0 2.27 45.75 24.26 o 1 4 0 8856.08 8999.06 368.02 o 2 4 0 1109.26 1133.96 44.05 o 3 4 0 4492.56 4751.13 89.30 o 4 4 0 684.33 549.86 49.58 o 5 4 0 6.97 119.58 82.49 o 6 4 0 589.92 565.05 67.94 o 7 4 0 49.89 103.63 103.63 o 1 5 0 1484.82 1360.70 78.61 o 2 5 0 86.41 103.64 55.46 o 3 5 0 943.39 962.28 50.97 o 4 5 0 1.14 109.52 33.27 o 5 5 0 9.04 -57.53 96.35 o 6 5 0 714.74 747.77 71.41 o 7 5 0 0.98 10.40 97.05 o 0 6 0 9500.30 9531.36 94.70 o 1 6 0 2545.30 2558.97 167.39 o 2 6 0 6339.91 5937.96 91.17 o 3 6 0 5247.36 5250.52 98.00 o 4 6 0 41.79 63.08 61.00 o 5 6 0 82.55 66.89 90.12 o 6 6 0 98.69 238.12 53.38 o 7 6 0 22.88 -106.41 106.41 o 1 7 0 275.21 294.18 22.76 o 2 7 0 1230.10 1238.92 51.33 o 3 7 0 4450.25 4368.37 93.08 o 4 7 0 3186.46 2966.10 87.45 o 5 7 0 198.57 271.05 56.50 o 6 7 0 879.23 965.52 76.62 o 7 7 0 140.55 131.02 103.64 o 1 8 0 6898.55 7184.25 112.43 o 2 8 0 1459.46 1290.69 51.34 o 3 8 0 212.77 196.19 37.44 o 4 8 0 754.35 758.57 55.82 o 5 8 0 171.29 81.11 102.60 o 6 8 0 11.22 -58.92 96.01 o 7 8 0 55.80 50.26 60.65 o 1 9 0 2149.90 2227.24 44.97 o 2 9 0 2551.17 2383.07 65.94 o 3 9 0 190.57 167.77 39.86 o 4 9 0 67.49 88.38 40.55 o 5 9 0 172.84 126.51 106.41 o 6 9 0 35.73 90.81 52.68 o 7 9 0 145.77 183.36 103.64 o 0 10 0 1273.43 1287.08 49.25 o 1 10 0 440.93 474.00 53.39 o 2 10 0 161.49 159.79 31.89 o 3 10 0 580.11 543.93 46.45 o 4 10 0 594.58 544.61 60.32 o 5 10 0 99.02 -17.68 90.46 o 6 10 0 260.51 317.16 67.24 o 7 10 0 4.70 23.57 88.04 o 1 11 0 1.27 -38.53 38.53 o 2 11 0 333.58 343.52 36.40 o 3 11 0 125.52 142.46 39.51 o 4 11 0 244.07 221.15 54.42 o 5 11 0 28.03 9.01 81.45 o 6 11 0 0.70 54.42 87.34 o 7 11 0 24.84 109.18 113.34 o 0 12 0 29.42 78.33 48.52 o 1 12 0 16.85 14.46 42.80 o 2 12 0 77.93 86.65 50.26 o 3 12 0 142.65 116.46 76.60 o 4 12 0 9.07 15.60 72.09 o 5 12 0 204.81 208.32 57.54 o 6 12 0 2.27 -67.59 103.29 o 1 13 0 61.20 -10.54 49.37 o 2 13 0 33.99 68.97 62.73 o 3 13 0 274.07 280.77 47.49 o 4 13 0 1873.71 1734.69 88.43 o 5 13 0 575.35 583.76 70.02 o 6 13 0 93.33 70.01 80.76 o 0 14 0 114.05 87.69 73.83 o 1 14 0 37.81 -34.20 46.79 o 2 14 0 995.73 976.36 64.84 o 3 14 0 0.09 101.55 74.52 o 4 14 0 223.31 171.23 49.22 o 5 14 0 19.60 0.00 89.42 o 6 14 0 17.58 24.26 96.01 o 1 15 0 40.98 25.54 57.43 o 2 15 0 64.64 28.77 76.95 o 3 15 0 154.78 186.48 47.83 o 4 15 0 1.88 -56.49 79.37 o 5 15 0 44.53 -11.09 111.26 o 6 15 0 25.73 50.95 96.70 o 0 16 0 6.76 41.59 67.59 o 1 16 0 1318.60 1590.38 86.17 o 2 16 0 2.37 0.00 74.17 o 3 16 0 878.68 923.57 70.03 o 4 16 0 1.04 59.61 68.63 o 5 16 0 151.42 93.24 103.98 o 1 17 0 6.26 -58.04 58.04 o 2 17 0 1124.92 1209.68 73.16 o 3 17 0 119.29 104.33 54.07 o 4 17 0 32.06 146.96 93.93 o 5 17 0 199.46 146.27 126.86 o 0 18 0 6.22 -65.51 65.51 o 1 18 0 30.83 87.05 55.46 o 2 18 0 388.38 308.16 62.05 o 3 18 0 0.06 -70.71 84.92 o 4 18 0 0.16 -88.73 100.51 o 5 18 0 1.11 -92.19 92.19 o 1 19 0 27.41 -90.29 90.29 o 2 19 0 32.24 38.47 86.65 o 3 19 0 189.16 309.87 53.72 o 4 19 0 61.63 35.35 88.38 o 0 20 0 593.10 692.61 59.28 o 1 20 0 60.68 30.64 101.90 o 2 20 0 113.25 -30.50 98.78 o 3 20 0 56.28 91.16 80.41 o 1 21 0 3.05 30.18 52.90 o 2 21 0 55.47 -76.25 99.13 o 3 21 0 9.01 48.52 91.85 o 0 22 0 90.13 -63.08 100.17 o 1 22 0 697.74 657.83 52.70 o 2 22 0 22.39 34.66 87.34 o 1 0 1 204.79 192.36 11.60 o 2 0 1 1696.48 1788.70 36.30 o 3 0 1 757.93 763.42 30.71 o 4 0 1 739.12 742.71 35.87 o 5 0 1 144.28 162.60 35.04 o 6 0 1 550.47 616.87 50.78 o 7 0 1 236.24 170.67 119.93 o 8 0 1 0.11 122.06 73.65 o -7 1 1 51.84 98.37 67.31 o -6 1 1 457.61 438.23 45.21 o -5 1 1 584.57 558.71 42.96 o -4 1 1 2151.35 2126.58 49.92 o -3 1 1 1824.73 1920.67 80.67 o -2 1 1 19940.39 20567.30 342.43 o -1 1 1 600.38 603.64 13.47 o 1 1 1 600.38 630.15 13.42 o 2 1 1 19940.38 20637.34 153.97 o 3 1 1 1824.73 1866.45 41.71 o 4 1 1 2151.35 2177.40 51.19 o 5 1 1 584.57 505.60 45.81 o 6 1 1 457.61 496.95 46.77 o 7 1 1 51.84 -31.70 112.64 o -7 2 1 22.73 -20.10 71.50 o -6 2 1 359.69 344.06 49.74 o -5 2 1 1701.36 1700.71 58.47 o -4 2 1 125.93 76.43 45.59 o -3 2 1 1453.65 1640.95 94.18 o -2 2 1 73.30 68.21 28.90 o -1 2 1 1253.40 1154.10 20.26 o 0 2 1 1661.11 1628.12 36.46 o 1 2 1 1253.40 1097.32 26.78 o 2 2 1 73.30 49.18 43.74 o 3 2 1 1453.65 1583.02 57.06 o 4 2 1 125.93 59.80 44.93 o 5 2 1 1701.36 1704.32 58.10 o 6 2 1 359.69 452.32 101.39 o 7 2 1 22.73 -72.86 72.86 o -7 3 1 346.89 468.64 68.63 o -6 3 1 123.03 102.60 58.58 o -5 3 1 1322.83 1320.82 77.33 o -4 3 1 1045.23 1041.31 55.48 o -3 3 1 510.75 579.68 42.99 o -2 3 1 1367.27 1298.37 47.54 o -1 3 1 554.35 533.25 22.17 o 0 3 1 277.78 248.83 17.41 o 1 3 1 554.35 518.63 22.04 o 2 3 1 1367.27 1433.00 46.15 o 3 3 1 510.75 541.19 41.95 o 4 3 1 1045.23 1018.08 53.40 o 5 3 1 1322.83 1315.62 77.67 o 6 3 1 123.03 140.72 104.68 o 7 3 1 346.89 450.27 62.39 o -7 4 1 3.67 145.22 85.61 o -6 4 1 20.21 35.70 97.05 o -5 4 1 151.52 141.42 95.32 o -4 4 1 40.19 42.98 64.81 o -3 4 1 4835.28 4816.61 90.35 o -2 4 1 3423.78 3832.63 70.88 o -1 4 1 25769.75 25049.62 1175.71 o 0 4 1 9132.02 9049.00 63.84 o 1 4 1 25769.73 25544.45 1028.77 o 3 4 1 4835.28 4999.75 91.74 o 4 4 1 40.19 69.67 66.89 o 5 4 1 151.52 91.51 89.77 o 6 4 1 20.21 107.10 90.12 o 7 4 1 3.67 -30.85 103.29 o -7 5 1 106.25 52.68 114.73 o -6 5 1 1118.87 1176.05 81.82 o -5 5 1 35.87 50.95 79.72 o -4 5 1 1779.23 1787.35 66.94 o -3 5 1 2533.23 2673.73 70.45 o -2 5 1 679.98 678.25 38.14 o -1 5 1 996.95 932.72 27.31 o 0 5 1 145.09 110.15 25.59 o 1 5 1 996.95 924.20 38.68 o 2 5 1 679.99 663.00 38.84 o 3 5 1 2533.23 2690.74 70.45 o 4 5 1 1779.23 1597.62 64.86 o 5 5 1 35.87 14.56 88.73 o 6 5 1 1118.87 1078.97 76.62 o 7 5 1 106.25 -41.94 103.98 o -7 6 1 22.74 76.25 56.84 o -6 6 1 205.60 214.21 53.73 o -5 6 1 54.41 -7.28 87.00 o -4 6 1 41.34 -17.33 72.79 o -3 6 1 2312.38 2416.83 70.79 o -2 6 1 3692.28 3768.93 75.73 o -1 6 1 1274.60 1145.06 130.97 o 0 6 1 16599.70 16384.18 111.98 o 1 6 1 1274.60 1186.08 103.73 o 2 6 1 3692.28 3824.16 75.73 o 3 6 1 2312.37 2266.23 69.05 o 4 6 1 41.34 51.64 65.51 o 5 6 1 54.41 -100.17 100.17 o 6 6 1 205.60 325.13 56.84 o 7 6 1 22.74 160.47 89.08 o -7 7 1 1.36 98.43 108.83 o -6 7 1 17.78 133.79 88.38 o -5 7 1 109.67 23.57 91.16 o -4 7 1 428.92 436.09 46.45 o -3 7 1 693.72 694.80 44.73 o -2 7 1 474.78 445.15 37.44 o -1 7 1 2504.16 2672.95 89.05 o 0 7 1 318.37 411.16 67.08 o 1 7 1 2504.16 2566.63 70.83 o 2 7 1 474.78 410.48 38.14 o 3 7 1 693.72 622.69 46.11 o 4 7 1 428.92 435.40 46.45 o 5 7 1 109.67 125.47 99.13 o 6 7 1 17.78 19.06 94.62 o 7 7 1 1.36 -87.34 102.59 o -7 8 1 58.45 -112.99 112.99 o -6 8 1 272.79 340.38 58.23 o -5 8 1 952.00 876.12 72.81 o -4 8 1 410.27 432.62 50.26 o -3 8 1 287.20 257.21 36.40 o -2 8 1 1113.68 1010.23 47.86 o -1 8 1 726.83 742.98 67.44 o 0 8 1 512.56 509.41 23.17 o 1 8 1 726.83 804.24 29.84 o 2 8 1 1113.68 1054.97 47.86 o 3 8 1 287.20 305.39 39.17 o 4 8 1 410.27 414.94 44.37 o 5 8 1 952.00 1031.79 75.93 o 6 8 1 272.79 267.94 59.97 o 7 8 1 58.45 167.75 51.99 o -7 9 1 92.57 133.44 63.43 o -6 9 1 54.77 71.05 114.38 o -5 9 1 126.78 67.59 97.74 o -4 9 1 1773.89 1720.23 78.73 o -3 9 1 91.05 56.15 72.44 o -2 9 1 1313.35 1180.23 52.02 o -1 9 1 519.86 491.35 28.28 o 0 9 1 2025.30 1840.72 38.02 o 1 9 1 519.86 570.16 37.10 o 2 9 1 1313.35 1244.73 51.33 o 3 9 1 91.05 -44.71 63.78 o 4 9 1 1773.89 1823.93 79.42 o 5 9 1 126.78 118.19 83.53 o 6 9 1 54.77 -10.05 95.31 o 7 9 1 92.57 57.54 92.54 o -7 10 1 26.07 35.35 93.58 o -6 10 1 24.20 20.80 103.63 o -5 10 1 93.75 158.40 91.50 o -4 10 1 16.20 70.01 85.26 o -3 10 1 1681.16 1728.60 69.02 o -2 10 1 15.90 -34.31 55.11 o -1 10 1 3200.02 3304.48 56.14 o 0 10 1 113.26 104.49 63.60 o 1 10 1 3200.02 3418.91 57.45 o 2 10 1 15.90 78.68 47.48 o 3 10 1 1681.16 1728.25 68.67 o 4 10 1 16.20 0.00 74.86 o 5 10 1 93.75 161.52 52.68 o 6 10 1 24.20 73.48 85.61 o 7 10 1 26.07 35.35 113.68 o -7 11 1 92.96 227.72 68.97 o -6 11 1 83.19 0.00 106.06 o -5 11 1 278.95 364.99 57.19 o -4 11 1 239.29 211.79 53.38 o -3 11 1 1544.44 1459.33 66.59 o -2 11 1 35.13 53.72 65.16 o -1 11 1 1740.01 1751.42 97.82 o 0 11 1 44.75 38.11 40.03 o 1 11 1 1740.01 1756.08 84.98 o 2 11 1 35.13 85.61 51.64 o 3 11 1 1544.44 1520.72 69.71 o 4 11 1 239.29 192.03 96.36 o 5 11 1 278.95 303.30 54.42 o 6 11 1 83.19 184.39 102.25 o 7 11 1 92.96 227.72 65.51 o -6 12 1 77.74 -118.19 118.19 o -5 12 1 68.18 106.06 90.81 o -4 12 1 889.41 788.38 64.14 o -3 12 1 750.90 666.68 60.67 o -2 12 1 982.91 864.75 55.13 o -1 12 1 279.79 271.69 28.42 o 0 12 1 24.49 -28.70 36.84 o 1 12 1 279.79 337.42 28.95 o 2 12 1 982.91 887.63 53.05 o 3 12 1 750.90 752.32 61.36 o 4 12 1 889.41 768.97 63.45 o 5 12 1 68.18 48.18 87.69 o 6 12 1 77.74 56.50 102.59 o -6 13 1 9.47 35.01 109.18 o -5 13 1 112.30 171.57 88.38 o -4 13 1 69.12 115.42 81.45 o -3 13 1 176.29 176.43 94.97 o -2 13 1 695.83 714.87 47.84 o -1 13 1 76.89 127.10 33.21 o 0 13 1 32.17 6.05 40.58 o 1 13 1 76.89 71.05 33.11 o 2 13 1 695.83 576.88 49.58 o 3 13 1 176.29 288.38 48.87 o 4 13 1 69.12 40.90 87.69 o 5 13 1 112.30 171.22 106.75 o 6 13 1 9.47 70.36 75.90 o -6 14 1 118.62 -24.26 110.57 o -5 14 1 240.05 63.43 103.29 o -4 14 1 863.27 808.12 70.03 o -3 14 1 200.82 224.95 53.38 o -2 14 1 317.00 248.19 50.61 o -1 14 1 806.66 778.57 40.17 o 0 14 1 419.51 378.73 30.64 o 1 14 1 806.66 831.73 40.23 o 2 14 1 317.00 279.39 46.45 o 3 14 1 200.82 240.21 48.18 o 4 14 1 863.27 874.69 66.91 o 5 14 1 240.05 341.42 57.19 o 6 14 1 118.62 164.64 62.39 o -6 15 1 90.95 190.28 114.38 o -5 15 1 12.74 -88.38 88.38 o -4 15 1 465.38 497.78 60.32 o -3 15 1 53.67 83.53 83.53 o -2 15 1 136.88 50.95 82.15 o -1 15 1 571.57 578.15 77.65 o 0 15 1 39.36 7.68 70.19 o 1 15 1 571.57 669.82 43.24 o 2 15 1 136.88 155.28 46.10 o 3 15 1 53.67 8.32 84.92 o 4 15 1 465.38 428.80 64.48 o 5 15 1 12.74 66.55 98.09 o 6 15 1 90.95 164.98 88.73 o -5 16 1 57.37 116.46 83.88 o -4 16 1 99.70 79.37 91.85 o -3 16 1 200.43 163.26 52.69 o -2 16 1 39.26 140.72 74.17 o -1 16 1 387.91 429.35 40.52 o 0 16 1 189.91 80.41 68.98 o 1 16 1 387.91 405.70 41.81 o 2 16 1 39.26 70.36 77.64 o 3 16 1 200.43 124.78 85.27 o 4 16 1 99.70 178.85 46.79 o 5 16 1 57.37 -119.23 119.23 o -5 17 1 154.37 224.26 64.47 o -4 17 1 59.87 20.80 90.12 o -3 17 1 395.46 389.27 58.93 o -2 17 1 66.49 16.64 80.41 o -1 17 1 60.24 22.30 60.63 o 0 17 1 5.67 20.67 40.89 o 1 17 1 60.24 33.34 57.19 o 2 17 1 66.49 109.18 71.75 o 3 17 1 395.46 414.57 60.66 o 4 17 1 59.87 52.68 96.01 o 5 17 1 154.37 73.13 103.64 o -5 18 1 5.74 -51.30 100.86 o -4 18 1 32.32 55.46 97.39 o -3 18 1 325.37 161.53 107.11 o -2 18 1 208.11 143.50 89.77 o -1 18 1 498.87 496.80 49.40 o 0 18 1 420.97 322.43 35.78 o 1 18 1 498.87 516.58 52.34 o 2 18 1 208.11 233.62 45.41 o 3 18 1 325.37 306.76 58.93 o 4 18 1 32.32 66.55 90.46 o 5 18 1 5.74 -90.11 112.64 o -4 19 1 9.08 17.68 53.72 o -3 19 1 26.06 -10.74 77.98 o -2 19 1 45.73 -88.73 88.73 o -1 19 1 5.37 39.81 53.88 o 0 19 1 54.21 -12.48 51.18 o 1 19 1 5.37 17.32 64.12 o 2 19 1 45.73 19.06 75.56 o 3 19 1 26.06 128.93 87.34 o 4 19 1 9.08 58.57 75.21 o -3 20 1 4.35 -57.19 105.02 o -2 20 1 12.18 -88.38 88.38 o -1 20 1 116.79 89.31 58.16 o 0 20 1 48.59 6.97 58.38 o 1 20 1 116.79 118.21 46.88 o 2 20 1 12.18 61.35 66.20 o 3 20 1 4.35 79.72 93.58 o -3 21 1 212.19 303.98 64.82 o -2 21 1 37.70 131.01 75.56 o -1 21 1 182.80 182.18 56.67 o 0 21 1 152.54 119.32 65.68 o 1 21 1 182.80 165.29 38.77 o 2 21 1 37.70 109.18 82.84 o 3 21 1 212.19 145.23 115.08 o -2 22 1 2.54 58.23 97.74 o -1 22 1 19.96 -10.05 61.97 o 0 22 1 55.60 27.27 56.67 o 1 22 1 19.96 29.28 62.27 o 2 22 1 2.54 116.11 73.48 o 0 23 1 1.33 -39.36 62.74 o 0 0 2 37717.51 38943.47 132.82 o 1 0 2 504.49 510.76 17.12 o 2 0 2 11800.35 12439.82 135.15 o 3 0 2 4164.01 4602.00 60.19 o 4 0 2 87.03 138.78 49.91 o 5 0 2 13.41 115.01 57.08 o 6 0 2 4.07 16.77 63.59 o 7 0 2 4.29 17.28 66.46 o -7 1 2 240.36 275.20 46.08 o -6 1 2 443.08 361.05 142.47 o -5 1 2 788.86 741.00 112.50 o -4 1 2 1699.69 1714.94 46.96 o -3 1 2 1494.14 1520.53 43.36 o -2 1 2 1231.97 1216.15 32.99 o -1 1 2 4212.88 4313.59 61.09 o 0 1 2 997.67 1143.45 12.81 o 1 1 2 4212.88 4213.17 84.92 o 2 1 2 1231.97 1234.05 32.14 o 3 1 2 1494.14 1537.52 61.23 o 4 1 2 1699.69 1706.01 72.49 o 5 1 2 788.86 786.71 48.50 o 6 1 2 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